(Phenylthio)acetic acid

Introduction

CAS No. :	103-04-8	MDL No. :	MFCD00004355
Formula :	C8H8O2S	Boiling Point :	-
Linear Structure Formula :	(C6H5)SCH2COOH	InChI Key :	MOTOSAGBNXXRRE-UHFFFAOYSA-N
M.W :	168.21	Pubchem ID :	59541
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.74
TPSA :	62.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.897 mg/ml ; 0.00533 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.257 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.885 mg/ml ; 0.00526 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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